| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA372330
Max Phase: Preclinical
Molecular Formula: C15H22N3O9PS
Molecular Weight: 451.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(NC(=O)[C@H](C)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)P(=O)(O)CCC(=O)O
Standard InChI: InChI=1S/C15H22N3O9PS/c1-10(15(21)16-11(2)28(24,25)8-7-14(19)20)17-29(26,27)9-12-3-5-13(6-4-12)18(22)23/h3-6,10-11,17H,7-9H2,1-2H3,(H,16,21)(H,19,20)(H,24,25)/t10-,11?/m0/s1
Standard InChI Key: MGZRNASZQWOYNN-VUWPPUDQSA-N
Associated Targets(non-human)
UDP-N-acetylmuramoylalanine--D-glutamate ligase 81 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 451.39 | Molecular Weight (Monoisotopic): 451.0814 | AlogP: 0.61 | #Rotatable Bonds: 11 |
| Polar Surface Area: 193.01 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.56 | CX Basic pKa: | CX LogP: -0.97 | CX LogD: -6.34 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.21 | Np Likeness Score: -0.89 |
References
| 1. Strancar K, Blanot D, Gobec S.. (2006) Design, synthesis and structure-activity relationships of new phosphinate inhibitors of MurD., 16 (2): [PMID:16271472] [10.1016/j.bmcl.2005.09.086] |
Source
Source(1):